Phonon dispersion throughout the iron spin crossover in ferropericlase

Marcondes, Michel L.; Zheng, Fawei; Wentzcovitch, Renata M.

doi:10.1103/physrevb.102.104112

Phonon dispersion throughout the iron spin crossover in ferropericlase

Journal Article · Fri Sep 25 00:00:00 EDT 2020 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.102.104112· OSTI ID:1803886

^[1]; Zheng, Fawei ^[2]; Wentzcovitch, Renata M. ^[3]

Columbia Univ., Palisades, NY (United States); OSTI
Institute of Applied Physics and Computational Mathematics, Beijing (China)
Columbia Univ., Palisades, NY (United States); Columbia Univ., New York, NY (United States)

Ferropericlase (Fp), (Mg_1–xFex)O, is the second most abundant phase in the Earth's lower mantle. At relevant pressure-temperature conditions, iron in Fp undergoes a high spin (HS), $$\textit{S}$$ = 2, to low spin (LS), $$\textit{S}$$ = 0, state change. The nature of this phenomenon is quite well understood now, but there are still basic questions regarding the structural stability and the existence of soft phonon modes during this iron state change. General theories exist to explain the volume reduction, the significant thermoelastic anomalies, and the broad nature of this HS-LS crossover. These theories make extensive use of the quasiharmonic approximation. Therefore, dynamical and structural stability is essential to their validity. Here, we investigate the vibrational spectrum of Fp throughout this spin crossover using ab initio density-functional theory $$+U_{sc}$$ calculations. We address vibrational modes associated with isolated and (second-)nearest-neighbor iron ions undergoing the HS-LS state change. As expected, acoustic modes of this solid solution are resilient, while optical modes are the most affected. In this work, we show that there are no soft phonon modes across this HS-LS crossover, and Fp is dynamically stable at all relevant pressures.

View Accepted Manuscript (DOE)

Research Organization:: Columbia Univ., New York, NY (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC)

Grant/Contract Number:: SC0019759

OSTI ID:: 1803886

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 10 Vol. 102; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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